异质富勒烯C76BN的UV和IR光谱研究

来源 :化学物理学报 | 被引量 : 0次 | 上传用户：jwz1270

【摘要】

：

用INDO方法对C76BN的22种可能异构体进行较系统的理论研究,表明最稳定的两种异构体52,53-C76BN和29,28-C76BN是B和N直接相连并位于C78(C2v)椭球长轴附近的6/6键上;用INDO/SCI

【作者】

：

吴师滕启文

【机构】

：

浙江大学化学系

【出处】

：

化学物理学报

【发表日期】

：

2004年期

【关键词】

：

异质富勒烯 C76BN 电子光谱 IR光谱 Heterofullerene C76BN Electronic spectrum IR spectrum

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论文部分内容阅读

用INDO方法对C76BN的22种可能异构体进行较系统的理论研究,表明最稳定的两种异构体52,53-C76BN和29,28-C76BN是B和N直接相连并位于C78(C2v)椭球长轴附近的6/6键上;用INDO/SCI方法计算C76BN的电子光谱表明,其长波吸收峰与C78(C2v)相比发生红移.用AM1方法对C76BN的四种稳定异构体进行构型优化及红外光谱研究表明,BN单元的取代削弱C原子之间的共轭而使红外频率变小.

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异质富勒烯C76BN的UV和IR光谱研究

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